[(3S,5R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 441323
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)c(onc1C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H27N3O4/c1-12-16(13(2)24-18-12)17(22)20-9-14(7-15(10-20)11-21)8-19-3-5-23-6-4-19/h14-15,21H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: KBVCKECCYYIWCX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.426043
• LogD (pH = 7.4): -0.9540611
• Log P: -0.75297076
• Molar Refractivity: 91.6593 cm^3
• Polarizability: 34.384174 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.82
• LOG S: -1.42
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4